N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide

C29H33ClN2O4S — CID 126394267

IUPACN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H33ClN2O4S/c1-36-28-13-12-26(21-27(28)30)37(34,35)32(19-16-23-8-4-2-5-9-23)22-29(33)31-17-14-25(15-18-31)20-24-10-6-3-7-11-24/h2-13,21,25H,14-20,22H2,1H3
InChIKeyIPKMYKRFHAVKOW-UHFFFAOYSA-N
MW541.11 g/mol
LogP5.06
Rot. Bonds10

About N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide

N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 126394267) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
PubChem CID126394267
Molecular FormulaC29H33ClN2O4S
Molecular Weight541.11 g/mol
Exact Mass540.18
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H33ClN2O4S/c1-36-28-13-12-26(21-27(28)30)37(34,35)32(19-16-23-8-4-2-5-9-23)22-29(33)31-17-14-25(15-18-31)20-24-10-6-3-7-11-24/h2-13,21,25H,14-20,22H2,1H3
InChIKeyIPKMYKRFHAVKOW-UHFFFAOYSA-N
XLogP5.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126395875
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide
CID 51342943
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 51343527
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 126395903
1-[2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014237
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-difluorophenyl)acetamide
CID 126397140
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(4-iodophenyl)acetamide
CID 126393774
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)benzenesulfonamide
CID 51343508

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide (CID 126394267) is N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is IPKMYKRFHAVKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4S/c1-36-28-13-12-26(21-27(28)30)37(34,35)32(19-16-23-8-4-2-5-9-23)22-29(33)31-17-14-25(15-18-31)20-24-10-6-3-7-11-24/h2-13,21,25H,14-20,22H2,1H3.
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 541.11 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 126394267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).